Predikce mimorovinných a rovinných orientací heteroepitaxních vrstev

Abstract

This diploma thesis thematically follows the bachelor's thesis written by the same author with the aim of reintroducing and testing a predicative geometric method to determine the out-of-plane and in-plane preferred crystallographic orientation of heteroepitaxial layers ZnO, AlN, TiN, GaN, BN, FeN and crystalline substrates MgO, Al2O3, Si, C, Al2MgO4, SrTiO3, Ni, GaN. For this prediction, a set of scripts in the MATLAB program calculating the number of overlapping atoms of two crystallographic planes is used. One of the planes belongs to the layer and the other to the substrate (the so-called calculation of structural compatibility). For this calculation, the input data describing the atomic arrangement of the given substances in selected planes are obtained in the VESTA program. Output data in the form of a number of overlaps depending on the angle of rotation are interpreted through the average values of these overlaps for a given pair of crystallographic planes, their standard deviations, the graphical dependence of the number of overlaps on the angle of rotation and through the in-plane orientation, which is for six systems (ZnO/MgO, ZnO/Al2O3, ZnO/Al2MgO4, ZnO/SrTiO3, BN/Ni, FeN/GaN) mentioned in the scientific articles on which this work is based. The study is newly devoted to the effect of including or not including all atoms of a given plane in the calculation, the effect of the size of the area used in this calculation and comparing the results of lattice mismatch and the number of overlaps corresponding to specific out-of-plane and in-plane orientations. The results are in agreement with the experimental data in these scientific articles, and the method used thus appears to be suitable for predicting the orientations of heteroepitaxial layers on crystalline substrates.